methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate

C24H35NO5 — CID 25106087

IUPACmethyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC/C=C(\C)CC/C=C(\C)COC2CCCCO2)c1
InChIInChI=1S/C24H35NO5/c1-18(8-7-9-19(2)17-30-23-10-5-6-15-29-23)13-14-25-21-16-20(24(26)28-4)11-12-22(21)27-3/h9,11-13,16,23,25H,5-8,10,14-15,17H2,1-4H3/b18-13+,19-9+
InChIKeySQQBDUUCLAZHSL-POULUEQFSA-N
MW417.55 g/mol
LogP5.11
Rot. Bonds11

About methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate

methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate (PubChem CID 25106087) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate
PubChem CID25106087
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Namemethyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC/C=C(\C)CC/C=C(\C)COC2CCCCO2)c1
InChIInChI=1S/C24H35NO5/c1-18(8-7-9-19(2)17-30-23-10-5-6-15-29-23)13-14-25-21-16-20(24(26)28-4)11-12-22(21)27-3/h9,11-13,16,23,25H,5-8,10,14-15,17H2,1-4H3/b18-13+,19-9+
InChIKeySQQBDUUCLAZHSL-POULUEQFSA-N
XLogP5.11
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate with MolForge

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Related Compounds

methyl 3-[bis[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate
CID 68706498
(2Z,6Z)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
CID 122523167
3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol
CID 67848539
[(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate
CID 118148188
methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate
CID 68708757
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate
CID 11246822
2-[(2Z)-2,6-dimethylhepta-2,5-dienoxy]oxane
CID 10775534
[4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone
CID 58732511
4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
CID 82836476
3-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 71330033

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate (CID 25106087) is methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(NC/C=C(\C)CC/C=C(\C)COC2CCCCO2)c1.
What is the InChIKey of methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate?
The InChIKey is SQQBDUUCLAZHSL-POULUEQFSA-N. The full InChI is InChI=1S/C24H35NO5/c1-18(8-7-9-19(2)17-30-23-10-5-6-15-29-23)13-14-25-21-16-20(24(26)28-4)11-12-22(21)27-3/h9,11-13,16,23,25H,5-8,10,14-15,17H2,1-4H3/b18-13+,19-9+.
What are the key properties of methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate?
methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate has a molecular weight of 417.55 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 25106087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).